5-Ethyl-2,5-dihydro-4-methyl-2-(1-methylpropyl)-thiazole
| Common Name: |
5-Ethyl-2,5-dihydro-4-methyl-2-(1-methylpropyl)-thiazole |
| IUPAC Name: |
2-butan-2-yl-5-ethyl-4-methyl-2,5-dihydro-1,3-thiazole |
| Molecular Formula: |
C10H19NS |
| SMILES: |
CCC1C(=NC(S1)C(C)CC)C |
| Inchi: |
1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7,9-10H,5-6H2,1-4H3 |
| Inchi Key: |
LHYBTGKZFCNGHT-UHFFFAOYSA-N |
| Cas No: |
83418-54-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
185.33 |
| Mass (g/mol) |
185.124 |
| Molar Refractivity |
62.67 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
37.66 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
253.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.064 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
3.345 |
| iLOGP |
2.82 |
| XLOGP3 |
3.15 |
| WLOGP |
2.96 |
| MLOGP |
2.30 |
| ESOL Log S |
-2.78 |
| ESOL Solubility (mg/ml) |
0.311 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.61 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.80 |
| Silicos-IT Solubility (mg/ml) |
0.29 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.19 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.712 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.378 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
